2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine

C18H16BrClFNO — CID 156855415

IUPAC2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1
InChIInChI=1S/C18H16BrClFNO/c1-10-15-13(9-12(21)17(20)16(15)19)23-18(10,14-7-8-22-14)11-5-3-2-4-6-11/h2-6,9-10,14,22H,7-8H2,1H3/t10-,14?,18-/m0/s1
InChIKeyKADUWCHDFWZQRQ-QPCDGJKBSA-N
MW396.69 g/mol
LogP4.99
Rot. Bonds2

About 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine

2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine (PubChem CID 156855415) has the molecular formula C18H16BrClFNO and a molecular weight of 396.69 g/mol. Its IUPAC name is 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine.

Molecular Properties

Compound Name2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine
PubChem CID156855415
Molecular FormulaC18H16BrClFNO
Molecular Weight396.69 g/mol
Exact Mass395.01
IUPAC Name2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1
InChIInChI=1S/C18H16BrClFNO/c1-10-15-13(9-12(21)17(20)16(15)19)23-18(10,14-7-8-22-14)11-5-3-2-4-6-11/h2-6,9-10,14,22H,7-8H2,1H3/t10-,14?,18-/m0/s1
InChIKeyKADUWCHDFWZQRQ-QPCDGJKBSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine?
The IUPAC name of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine (CID 156855415) is 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine.
What is the SMILES notation for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine?
The canonical SMILES for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1.
What is the InChIKey of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine?
The InChIKey is KADUWCHDFWZQRQ-QPCDGJKBSA-N. The full InChI is InChI=1S/C18H16BrClFNO/c1-10-15-13(9-12(21)17(20)16(15)19)23-18(10,14-7-8-22-14)11-5-3-2-4-6-11/h2-6,9-10,14,22H,7-8H2,1H3/t10-,14?,18-/m0/s1.
What are the key properties of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine?
2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine has a molecular weight of 396.69 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]azetidine is sourced from PubChem (CID 156855415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).